1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol

C16H21N3O — CID 71977068

IUPAC1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol
SMILESOC(CN1CCCCc2ccccc21)Cn1cccn1
InChIInChI=1S/C16H21N3O/c20-15(13-19-11-5-9-17-19)12-18-10-4-3-7-14-6-1-2-8-16(14)18/h1-2,5-6,8-9,11,15,20H,3-4,7,10,12-13H2
InChIKeyCDAWCTAWDSMXSU-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.09
Rot. Bonds4

About 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol

1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol (PubChem CID 71977068) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol
PubChem CID71977068
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol
SMILESOC(CN1CCCCc2ccccc21)Cn1cccn1
InChIInChI=1S/C16H21N3O/c20-15(13-19-11-5-9-17-19)12-18-10-4-3-7-14-6-1-2-8-16(14)18/h1-2,5-6,8-9,11,15,20H,3-4,7,10,12-13H2
InChIKeyCDAWCTAWDSMXSU-UHFFFAOYSA-N
XLogP2.09
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol?
The IUPAC name of 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol (CID 71977068) is 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol.
What is the SMILES notation for 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol?
The canonical SMILES for 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol is OC(CN1CCCCc2ccccc21)Cn1cccn1.
What is the InChIKey of 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol?
The InChIKey is CDAWCTAWDSMXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c20-15(13-19-11-5-9-17-19)12-18-10-4-3-7-14-6-1-2-8-16(14)18/h1-2,5-6,8-9,11,15,20H,3-4,7,10,12-13H2.
What are the key properties of 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol?
1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol has a molecular weight of 271.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-yl-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propan-2-ol is sourced from PubChem (CID 71977068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).